4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid

C14H15N3O4 — CID 108816876

IUPAC4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid
SMILESN#C/C(=C/NCCCC(=O)O)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C14H15N3O4/c15-8-10(9-16-6-2-5-13(19)20)14(21)17-11-3-1-4-12(18)7-11/h1,3-4,7,9,16,18H,2,5-6H2,(H,17,21)(H,19,20)/b10-9-
InChIKeyHFUSMXNTRMMVIS-KTKRTIGZSA-N
MW289.29 g/mol
LogP1.19
Rot. Bonds7

About 4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid

4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid (PubChem CID 108816876) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid
PubChem CID108816876
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid
SMILESN#C/C(=C/NCCCC(=O)O)C(=O)Nc1cccc(O)c1
InChIInChI=1S/C14H15N3O4/c15-8-10(9-16-6-2-5-13(19)20)14(21)17-11-3-1-4-12(18)7-11/h1,3-4,7,9,16,18H,2,5-6H2,(H,17,21)(H,19,20)/b10-9-
InChIKeyHFUSMXNTRMMVIS-KTKRTIGZSA-N
XLogP1.19
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide
CID 108816974
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817155
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-propan-2-yloxypropylamino)prop-2-enamide
CID 108816983
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817027
(Z)-3-anilino-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816953
4-[[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108816956
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816826
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(3-hydroxyphenyl)prop-2-enamide
CID 108817044
3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816242
3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816206
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108816873
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]butanoic acid
CID 108828797

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid (CID 108816876) is 4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid is N#C/C(=C/NCCCC(=O)O)C(=O)Nc1cccc(O)c1.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid?
The InChIKey is HFUSMXNTRMMVIS-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H15N3O4/c15-8-10(9-16-6-2-5-13(19)20)14(21)17-11-3-1-4-12(18)7-11/h1,3-4,7,9,16,18H,2,5-6H2,(H,17,21)(H,19,20)/b10-9-.
What are the key properties of 4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]butanoic acid is sourced from PubChem (CID 108816876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).